GD001660

Name:

GUMMIFERAOSIDE A

Formula:

C102H162O48

Smiles:

C=C[C@](C)(CCC=C(C)C(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@](C)(C=C)CCC=C(C)C(=O)O[C@@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)C(CC2(C)C)C2=CCC4[C@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]4(C)[C@@]2(C)C[C@H]3O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O

Aglycone:

C=CC(C)(O)CCC=C(C)C(=O)O.C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

Sugarmoiety:

CC1OC(O)C(O)C(O)C1O.CC1OC(O)C(O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O.CC1OC(OCC2OC(O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL223687
• CHEMBL429562

AD01642

Formula: C10H16O3

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)O

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	0.5
AlogP:	1.73	Num_rotatable_bonds:	5
MolWt:	184.23	Num_heavy_atoms:	13
TPSA:	57.53	NumAromaticRings:	0

AD01643

Formula: C40H62O7

Smiles:

C=CC(C)(O)CCC=C(C)C(=O)OC1CC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2CC1(C)C

HBA:	7	RingCount:	5
HBD:	4	FractionCSP3:	0.8
AlogP:	7.39	Num_rotatable_bonds:	7
MolWt:	654.93	Num_heavy_atoms:	47
TPSA:	124.29	NumAromaticRings:	0